4-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 669883
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-18-23(26-24(31-18)22-7-6-19-4-2-3-5-21(19)16-22)17-27-10-8-20(9-11-27)25(29)28-12-14-30-15-13-28/h2-7,16,20H,8-15,17H2,1H3
• InChIKey: XVQLFUYIUMRBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45779762
• LogD (pH = 7.4): 2.1653953
• Log P: 2.646834
• 摩尔折射率: 130.5614 cm^3
• 极化性: 48.090767 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4